GENERAL INFO

Title: 000018479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -540.159258777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2675 -2.8869 -0.2402 3.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9911 -75.8792 -81.5455 8.4304 1.1437 1.8270

JOB |

Energies

Energy Value Units
SCF Done: -540.159258510 Eh
Zero-point correction 0.223652 Eh
Thermal correction to Energy 0.236772 Eh
Thermal correction to Enthalpy 0.237716 Eh
Thermal correction to Gibbs Free Energy 0.182662 Eh
Sum of electronic and zero-point Energies -539.935607 Eh
Sum of electronic and thermal Energies -539.922487 Eh
Sum of electronic and thermal Enthalpies -539.921542 Eh
Sum of electronic and thermal Free Energies -539.976597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2742 2.8707 -0.3474 3.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1497 -76.0119 -81.5529 7.9831 -1.0728 -1.6201

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